About (16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
(16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 160605846) has the molecular formula C133H152F3N21O13S2
and a molecular weight of 2373.94 g/mol. Its IUPAC name is (16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
Frequently Asked Questions
What is the IUPAC name of (16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The IUPAC name of (16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 160605846) is (16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
What is the SMILES notation for (16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The canonical SMILES for (16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is CCS(=O)(=O)CCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CCS(=O)CCOc1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2.COCCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.FC(F)(F)CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.OCCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of (16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The InChIKey is REVYEYMOGJEIOA-SOMGGKQLSA-N. The full InChI is InChI=1S/C30H34F3N5O2.C27H32N4O4S.C27H32N4O3S.C25H28N4O2.C24H26N4O2/c31-30(32,33)22-38-15-2-1-5-17-39-26-8-6-7-23(20-26)27-11-12-34-29(36-27)35-25-9-10-28(24(19-25)21-38)40-18-16-37-13-3-4-14-37;1-3-36(32,33)17-16-35-26-11-10-23-18-22(26)20-31(2)14-5-4-6-15-34-24-9-7-8-21(19-24)25-12-13-28-27(29-23)30-25;1-3-35(32)17-16-34-26-11-10-23-18-22(26)20-31(2)14-5-4-6-15-33-24-9-7-8-21(19-24)25-12-13-28-27(29-23)30-25;1-30-16-14-29-13-3-2-4-15-31-23-10-6-8-21(18-23)24-11-12-26-25(28-24)27-22-9-5-7-20(17-22)19-29;29-14-13-28-12-2-1-3-15-30-22-9-5-7-20(17-22)23-10-11-25-24(27-23)26-21-8-4-6-19(16-21)18-28/h1-2,6-12,19-20H,3-5,13-18,21-22H2,(H,34,35,36);4-5,7-13,18-19H,3,6,14-17,20H2,1-2H3,(H,28,29,30);4-5,7-13,18-19H,3,6,14-17,20H2,1-2H3,(H,28,29,30);2-3,5-12,17-18H,4,13-16,19H2,1H3,(H,26,27,28);1-2,4-11,16-17,29H,3,12-15,18H2,(H,25,26,27)/b2-1-;5-4-;5-4+;3-2-;2-1-.
What are the key properties of (16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 2373.94 g/mol, XLogP of 24.04, 20 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (16Z)-11-(2-ethylsulfinylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 160605846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).